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Integrating Study on Qualitative and Quantitative Characterization of the Major Constituents in Shuanghuanglian Injection with UHPLC/Q-Orbitrap-MS and UPLC-PDA.

ABSTRACT: As a clinically effective traditional Chinese medicine injection (TCMI), Shuanghuanglian injection (SHLI) is widely used in the treatment of upper respiratory tract infection and pneumonia. However, the shortage of quality analysis is a limitation that remains to be improved in the clinical application of SHLI. In this study, taking advantage of ultra-high-performance liquid chromatography tandem Q-Exactive Orbitrap high-resolution mass spectrometry (UHPLC/Q-Orbitrap-MS), 31 chemical components (eight organic acids, eleven flavonoids, five iridoid glycosides, four phenylethanoid glycosides, and three lignans) in SHLI were characterized, among which 22 components were unambiguously identified by reference compounds. The brief prediction results of network pharmacology indicated that the 22 targeted components may have anti-inflammatory, antibacterial, antiviral, and immunomodulatory activities. Using multiwavelength switching method, the 22 targeted components were quantified by ultra-performance liquid chromatography with photodiode array detector (UPLC-PDA) after the methodological validation. Based on the successfully established method, the total content of 22 components in 20 batches of SHLIs was efficiently determined with a slight variation between 10.25 and 11.28 mg/mL, which accounted for 38.7% in total solid of SHLI. This study performed a reliable chemical identification and provided a rapid and effective method for quality analysis, which contributed to the in-depth investigation and application of SHLI.

SUBMITTER: Xue G

PROVIDER: S-EPMC8163532 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Project description:ObjectiveArdisiae Japonicae Herba (AJH), the dried whole herb of Ardisia japonica (Thunb.) Blume [Primulaceae], has been used in treating chronic obstructive pulmonary disease (COPD) in China. However, the material basis and molecular mechanisms of AJH against COPD remain unclear. Therefore, in this study, we attempt to establish a systematic approach to elucidate the material basis and molecular mechanisms through compound identification, network analysis, molecular docking, and experimental validation.MethodsUltra-high performance liquid chromatography-Orbitrap Fusion mass spectrometry (UPLC-Orbitrap Fusion MS) was used to characterize the chemical compounds of AJH. The SwissTargetPrediction, String and Metascape databases were selected for network pharmacology analysis, including target prediction, protein-protein interaction (PPI) network analysis, GO and KEGG pathway enrichment analysis. Cytoscape 3.7.2 software was used to construct a component-target-pathway network to screen out the main active compounds. Autodock Vina software was used to verify the affinity between the key compounds and targets. TNF-α-stimulated A549 cell inflammation model was built to further verify the anti-inflammatory effects of active compounds.ResultsAltogether, 236 compounds were identified in AJH, including 33 flavonoids, 21 Phenylpropanoids, 46 terpenes, 7 quinones, 27 steroids, 71 carboxylic acids and 31 other compounds. Among them, 41 compounds were selected as the key active constituents, which might exhibit therapeutic effects against COPD by modulating 65 corresponding targets primarily involved in inflammation/metabolism/immune-related pathways. The results of molecular docking showed that the key compounds could spontaneously bind to the receptor proteins with a strong binding ability. Finally, the anti-inflammatory effects of the three active compounds were validated with the decreased levels of Interleukin-6 (IL-6) and Matrix Metalloproteinase 9 (MMP9) in TNF-α-induced A549 cells model.ConclusionThis study clarified that AJH may exert therapeutic actions for COPD via regulating inflammation/immune/metabolism-related pathways using UPLC-Orbitrap Fusion MS technology combined with network pharmacology for the first time. This study had a deeper exploration of the chemical components and pharmacological activities in AJH, which provided a reference for the further study and clinical application of AJH in the treatment of COPD.

Project description:Cinobufacini capsule and injection are two different formulations from the same source, obtained from the extraction of the skin of Bufo bufo gargarizans Cantor, which have been approved by the Chinese State Food and Drug Administration (CFDA) for the treatment of various cancers. Our previous study has found that the cinobufacini capsule and injection exhibited different anticancer effects, but their different pharmacokinetic behaviors, which could give a cause of that, have never been reported. So a sensitive and selective method for the simultaneous quantitation of 13 compounds in the rat plasma, including bufothionine, hellebrigenin, bufalin, gamabufotalin, telocinobufagin, cinobufagin, arenobufagin, cinobufotalin, desacetylcinobufotalin, bufotalin, pseudobufarenogin, resibufogenin, and desacetylcinobufagin, was established by using the Agilent 6460 mass spectrometer equipped with an ESI ion source in a multiple-reaction monitoring (MRM) mode. Chromatographic analysis was accomplished in 6 min by using an Agilent SB-C18 column and a mobile phase consisting of 0.1% formic acid in water and acetonitrile in an optimized gradient program at a flow rate of 0.3 ml/min. The correlation coefficients (r) of all analytes ranged from 0.9967 to 0.9996, while their lower limits of quantification ranged from 0.20 to 4.84 ng/ml. The method has been fully verified and applied for the pharmacokinetic difference study of the Cinobufacini capsule and injection in rats. The results showed that nine components could be quantitated in rat plasma samples after the administration of the cinobufacini capsule, while only bufothionine, bufalin, arenobufagin, and pseudobufarenogin could be detected in the cinobufacini injection group. Their pharmacokinetic studies indicated telocinobufagin, bufalin, desacetylcinobufagin, and arenobufagin were predicted as the potential active substances of the Cinobufacini capsule, while bufothionine was considered as a major ingredient in the cinobufacini injection due to its relatively high blood drug exposure. Also, the AUC of the nine components in cinobufacini capsule groups with three different doses showed a similar trend with significant differences, and the exposure increased with the increase of the dose. The pharmacokinetic characteristics of all major ingredients in cinobufacini capsules and injection were of wide variation, which could be used to explain differences in the efficacy of the cinobufacini capsule and injection and infer the pharmacodynamic ingredients of various cinobufacini preparations.

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Integrating Study on Qualitative and Quantitative Characterization of the Major Constituents in Shuanghuanglian Injection with UHPLC/Q-Orbitrap-MS and UPLC-PDA.

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